4-methoxy-5-phenylsulfanylundecan-2-one

C18H28O2S — CID 14227224

IUPAC4-methoxy-5-phenylsulfanylundecan-2-one
SMILESCCCCCCC(Sc1ccccc1)C(CC(C)=O)OC
InChIInChI=1S/C18H28O2S/c1-4-5-6-10-13-18(17(20-3)14-15(2)19)21-16-11-8-7-9-12-16/h7-9,11-12,17-18H,4-6,10,13-14H2,1-3H3
InChIKeyTZEAMXHCJLVTCE-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.11
Rot. Bonds11

About 4-methoxy-5-phenylsulfanylundecan-2-one

4-methoxy-5-phenylsulfanylundecan-2-one (PubChem CID 14227224) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 4-methoxy-5-phenylsulfanylundecan-2-one.

Molecular Properties

Compound Name4-methoxy-5-phenylsulfanylundecan-2-one
PubChem CID14227224
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name4-methoxy-5-phenylsulfanylundecan-2-one
SMILESCCCCCCC(Sc1ccccc1)C(CC(C)=O)OC
InChIInChI=1S/C18H28O2S/c1-4-5-6-10-13-18(17(20-3)14-15(2)19)21-16-11-8-7-9-12-16/h7-9,11-12,17-18H,4-6,10,13-14H2,1-3H3
InChIKeyTZEAMXHCJLVTCE-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-Phenylsulfanyldecan-2-one
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5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
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6-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
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6-(3-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531604
6-(4-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531607
5-(4-Fluorophenyl)sulfanyl-4-methoxypentan-2-one
CID 23572361
2-(4-Fluoro-phenylsulfanyl)octanoic acid ethyl ester
CID 53829634
Ethyl 8-(4-fluorophenyl)sulfanyloctanoate
CID 54293638
2-Oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
CID 59768327

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-phenylsulfanylundecan-2-one?
The IUPAC name of 4-methoxy-5-phenylsulfanylundecan-2-one (CID 14227224) is 4-methoxy-5-phenylsulfanylundecan-2-one.
What is the SMILES notation for 4-methoxy-5-phenylsulfanylundecan-2-one?
The canonical SMILES for 4-methoxy-5-phenylsulfanylundecan-2-one is CCCCCCC(Sc1ccccc1)C(CC(C)=O)OC.
What is the InChIKey of 4-methoxy-5-phenylsulfanylundecan-2-one?
The InChIKey is TZEAMXHCJLVTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-4-5-6-10-13-18(17(20-3)14-15(2)19)21-16-11-8-7-9-12-16/h7-9,11-12,17-18H,4-6,10,13-14H2,1-3H3.
What are the key properties of 4-methoxy-5-phenylsulfanylundecan-2-one?
4-methoxy-5-phenylsulfanylundecan-2-one has a molecular weight of 308.49 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-phenylsulfanylundecan-2-one is sourced from PubChem (CID 14227224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).